Information card for entry 4075096

Structure parameters

• Formula: C43 H37 N O P2 Pd S
• Calculated formula: C43 H37 N O P2 Pd S
• SMILES: [Pd](Sc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#N.O
• Title of publication: A Highly Regioselective Cyanothiolation of Alkynes via Oxidative Addition of Thiocyanates to Tetrakis(triphenylphosphine)palladium(0) Catalyst
• Authors of publication: Kamiya, Ikuyo; Kawakami, Jun-ichi; Yano, Shigenobu; Nomoto, Akihiro; Ogawa, Akiya
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 3562
• a: 18.859 ± 0.002 Å
• b: 9.659 ± 0.001 Å
• c: 21.97 ± 0.002 Å
• α: 90°
• β: 105.588 ± 0.005°
• γ: 90°
• Cell volume: 3854.8 ± 0.7 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No